Conformational analysis of buten-2-ol, 7 G=-233.688183

DOI: 10.14469/hpc/6359 Metadata

Created: 2019-11-29 19:49

Last modified: 2019-11-30 07:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 308KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6367 Prediction preceding experiment in chemistry - how unlucky was John Kirkwood?

Subject Keywords

KeywordValue
Gibbs_Energy -233.688183
inchi InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1
inchikey BTANRVKWQNVYAZ-SCSAIBSYSA-N

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